Try beta.chemspider
- Charge
- Double-bond stereo
4-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}-5-oxo-3-phenyl-2,5-dihydro-1,2,3-oxadiazol-3-ium
O=C\2ON[N+](/c1ccccc1)=C/2C(=O)\C=C\c3ccc(N(C)C)cc3
InChI=1S/C19H17N3O3/c1-21(2)15-11-8-14(9-12-15)10-13-17(23)18-19(24)25-20-22(18)16-6-4-3-5-7-16/h3-13H,1-2H3/p+1/b13-10+
BCCXCGHYLNMZSA-JLHYYAGUSA-O
CSID:8580140, http://www.chemspider.com/Chemical-Structure.8580140.html (accessed 18:49, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.60 (Adapted Stein & Brown method) Melting Pt (deg C): 285.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-015 (Modified Grain method) Subcooled liquid VP: 2.39E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.57 (KowWin est) Log Kaw used: -17.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5171 Biowin2 (Non-Linear Model) : 0.0663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2006 (months ) Biowin4 (Primary Survey Model) : 3.0571 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1778 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0152 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.19E-010 Pa (2.39E-012 mm Hg) Log Koa (Koawin est ): 12.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+003 Octanol/air (Koa) model: 0.279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.2896 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 323.1296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.348 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.833 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3648 Log Koc: 3.562 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.57 (estimated) Volatilization from Water: Henry LC: 5.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.855E+016 hours (7.727E+014 days) Half-Life from Model Lake : 2.023E+017 hours (8.43E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.2e-007 0.787 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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